5-oxo-5-(pyrrolidin-1-yl)pentanoic acid

• ChemBase ID: 11507
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CCCC(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCCC(=O)O
• InChI: InChI=1S/C9H15NO3/c11-8(4-3-5-9(12)13)10-6-1-2-7-10/h1-7H2,(H,12,13)
• InChIKey: WFRISUAVYJAVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(pyrrolidin-1-yl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(pyrrolidin-1-yl)pentanoic acid
• Synonyms: 5-Oxo-5-pyrrolidin-1-yl-pentanoic acid

Database IDs

• CAS Number: 5724-80-1
• MDL Number: MFCD01339572
• PubChem SID: 160974814
• PubChem CID: 752699

CALCULATED PROPERTIES

• Acid pKa: 4.5636597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89052767
• LogD (pH = 7.4): -2.6645243
• Log P: 0.09229268
• Molar Refractivity: 47.2946 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false